| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4790319
Max Phase: Preclinical
Molecular Formula: C12H13N3O3S
Molecular Weight: 279.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(SCc2cn(CC(=O)O)nn2)cc1
Standard InChI: InChI=1S/C12H13N3O3S/c1-18-10-2-4-11(5-3-10)19-8-9-6-15(14-13-9)7-12(16)17/h2-6H,7-8H2,1H3,(H,16,17)
Standard InChI Key: SFGQDBPYOAPZGV-UHFFFAOYSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
RyR1/FKBP12 34 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 279.32 | Molecular Weight (Monoisotopic): 279.0678 | AlogP: 1.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 0.20 | CX LogP: 1.46 | CX LogD: -1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -1.78 |
References
| 1. Aizpurua JM,Miranda JI,Irastorza A,Torres E,Eceiza M,Sagartzazu-Aizpurua M,Ferrón P,Aldanondo G,Lasa-Fernández H,Marco-Moreno P,Dadie N,López de Munain A,Vallejo-Illarramendi A. (2021) Discovery of a novel family of FKBP12 "reshapers" and their use as calcium modulators in skeletal muscle under nitro-oxidative stress., 213 [PMID:33493827] [10.1016/j.ejmech.2021.113160] |
Source
Source(1):